(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C26H29F3N2O3 — CID 154627592

IUPAC(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESCOC1=CC2C3=C(NC2C=C1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3
InChIInChI=1S/C26H29F3N2O3/c1-14-9-18-17-12-16(34-4)6-7-21(17)30-24(18)25(31(14)13-26(2,3)29)23-19(27)10-15(11-20(23)28)5-8-22(32)33/h5-8,10-12,14,17,21,25,30H,9,13H2,1-4H3,(H,32,33)/b8-5+
InChIKeyKBJJFVYYROUQGG-VMPITWQZSA-N
MW474.52 g/mol
LogP4.89
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 154627592) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID154627592
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESCOC1=CC2C3=C(NC2C=C1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3
InChIInChI=1S/C26H29F3N2O3/c1-14-9-18-17-12-16(34-4)6-7-21(17)30-24(18)25(31(14)13-26(2,3)29)23-19(27)10-15(11-20(23)28)5-8-22(32)33/h5-8,10-12,14,17,21,25,30H,9,13H2,1-4H3,(H,32,33)/b8-5+
InChIKeyKBJJFVYYROUQGG-VMPITWQZSA-N
XLogP4.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 154627592) is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is COC1=CC2C3=C(NC2C=C1)C(c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC(C)(C)F)C(C)C3.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is KBJJFVYYROUQGG-VMPITWQZSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-14-9-18-17-12-16(34-4)6-7-21(17)30-24(18)25(31(14)13-26(2,3)29)23-19(27)10-15(11-20(23)28)5-8-22(32)33/h5-8,10-12,14,17,21,25,30H,9,13H2,1-4H3,(H,32,33)/b8-5+.
What are the key properties of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 474.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154627592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).